1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione

C10H17NO2S2 — CID 87475138

IUPAC1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCCCC(S)S
InChIInChI=1S/C10H17NO2S2/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h10,14-15H,1-7H2
InChIKeyODRJYFNNJNHHKT-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.88
Rot. Bonds6

About 1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione

1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione (PubChem CID 87475138) has the molecular formula C10H17NO2S2 and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione
PubChem CID87475138
Molecular FormulaC10H17NO2S2
Molecular Weight247.38 g/mol
Exact Mass247.07
IUPAC Name1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCCCC(S)S
InChIInChI=1S/C10H17NO2S2/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h10,14-15H,1-7H2
InChIKeyODRJYFNNJNHHKT-UHFFFAOYSA-N
XLogP1.88
TPSA37.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[6-(2-oxo-5-sulfanylidenepyrrolidin-1-yl)hexyl]-5-sulfanylidenepyrrolidin-2-one
CID 88841225
1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione
CID 129291336
1-[10-(dimethylamino)decyl]pyrrolidine-2,5-dione
CID 70504867
1-(3-chloropropyl)pyrrolidine-2,5-dione
CID 16788086
1-undecylpiperidine-2,6-dione
CID 91705281
1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione
CID 21260045
1-(6-fluoro-6-methyloctyl)pyrrolidine-2,5-dione
CID 164683801
1-(4-aminobutyl)piperidine-2,6-dione
CID 43447549
1-(4-iodobutyl)azepane-2,7-dione
CID 139913177
1-(3-hydroxy-10-methyl-9-oxoundec-10-enyl)pyrrolidine-2,5-dione
CID 155797107
1-dodecyl-5-sulfanylidenepyrrolidin-2-one
CID 86249937
(2,5-dioxocyclopentyl) 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 171475250

Frequently Asked Questions

What is the IUPAC name of 1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione (CID 87475138) is 1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCCCCC(S)S.
What is the InChIKey of 1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione?
The InChIKey is ODRJYFNNJNHHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S2/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h10,14-15H,1-7H2.
What are the key properties of 1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione?
1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione has a molecular weight of 247.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-bis(sulfanyl)hexyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 87475138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).